Record Information
Version1.0
Creation date2010-04-08 22:12:32 UTC
Update date2015-07-20 23:31:15 UTC
Primary IDFDB016613
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,2,4-Tribromo-5-(2,4-dibromophenoxy)benzene
DescriptionClassified as a Food Contaminant (code WG) in the DFC
CAS Number60348-60-9
Structure
Thumb
Synonyms
SynonymSource
1,2,4-Tribromo-5-(2,4-dibromophenoxy)benzeneChEBI
2,2',4,4',5-Pentabromodiphenyl etherChEBI
BDE 99ChEBI
BDE-99ChEBI
PBDE 99ChEBI
PBDE-99ChEBI
2,2',3,4,4'-Pentabromodiphenyl etherHMDB
2,2',4,4',6-Pentabromodiphenyl etherHMDB
DE-71HMDB
PBDE 85HMDB
DE 71HMDB
2,2',4,4',5-PentaBDEHMDB
PBDEHMDB
PBDE 100HMDB
Pentabromodiphenyl etherHMDB
Pentabromodiphenyl ether (mixed isomers)MeSH
1,2,4-Tribromo-5-(2,4-dibromophenoxy)benzene, 9CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.0001 g/LALOGPS
logP6.69ALOGPS
logP7.32ChemAxon
logS-6.8ALOGPS
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity90.41 m³·mol⁻¹ChemAxon
Polarizability35.27 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H5Br5O
IUPAC name1,2,4-tribromo-5-(2,4-dibromophenoxy)benzene
InChI IdentifierInChI=1S/C12H5Br5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H
InChI KeyWHPVYXDFIXRKLN-UHFFFAOYSA-N
Isomeric SMILESBrC1=CC(Br)=C(OC2=C(Br)C=C(Br)C(Br)=C2)C=C1
Average Molecular Weight564.688
Monoisotopic Molecular Weight559.625728017
Classification
Description belongs to the class of organic compounds known as bromodiphenyl ethers. Bromodiphenyl ethers are compounds that contain two benzene groups linked to each other via an ether bond, and where at least one ring is substituted with a bromo group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylethers
Direct ParentBromodiphenyl ethers
Alternative Parents
Substituents
  • Bromodiphenyl ether
  • Diaryl ether
  • Phenoxy compound
  • Phenol ether
  • Halobenzene
  • Bromobenzene
  • Aryl halide
  • Aryl bromide
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organobromide
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 25.52%; H 0.89%; Br 70.75%; O 2.83%DFC
Melting PointMp 92.3°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-02t9-0333940000-42dd8a3ed64cf167100bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000090000-809056b74a1ce70d7d44View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000090000-7f10ee2524d5c970e373View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0100190000-14eb8c2cc4adb8070e88View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000090000-d8c93920a7764fd1ef92View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000090000-ebc328172790629347c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zi0-0129870000-a7109e0d4d1b31b6f938View in MoNA
ChemSpider ID33255
ChEMBL IDCHEMBL374400
KEGG Compound IDC18203
Pubchem Compound ID36159
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37516
CRC / DFC (Dictionary of Food Compounds) IDKRQ57-Q:KRT80-H
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference